2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-(2-thiophen-2-ylethenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C28H28N2O5S — CID 91410058

About 2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-(2-thiophen-2-ylethenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-(2-thiophen-2-ylethenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 91410058) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-(2-thiophen-2-ylethenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-(2-thiophen-2-ylethenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• PubChem CID: 91410058
• Molecular Formula: C28H28N2O5S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.17
• IUPAC Name: 2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-(2-thiophen-2-ylethenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• SMILES: CC=CC=CC(=O)N1CCc2ccc(OCCc3nc(C=Cc4cccs4)oc3C)cc2C1C(=O)O
• InChI: InChI=1S/C28H28N2O5S/c1-3-4-5-8-26(31)30-15-13-20-9-10-21(18-23(20)27(30)28(32)33)34-16-14-24-19(2)35-25(29-24)12-11-22-7-6-17-36-22/h3-12,17-18,27H,13-16H2,1-2H3,(H,32,33)
• InChIKey: JFKRLWMFTZTHCP-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-(2-thiophen-2-ylethenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

The IUPAC name of 2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-(2-thiophen-2-ylethenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 91410058) is 2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-(2-thiophen-2-ylethenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

What is the SMILES notation for 2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-(2-thiophen-2-ylethenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

The canonical SMILES for 2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-(2-thiophen-2-ylethenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CC=CC=CC(=O)N1CCc2ccc(OCCc3nc(C=Cc4cccs4)oc3C)cc2C1C(=O)O.

What is the InChIKey of 2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-(2-thiophen-2-ylethenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

The InChIKey is JFKRLWMFTZTHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5S/c1-3-4-5-8-26(31)30-15-13-20-9-10-21(18-23(20)27(30)28(32)33)34-16-14-24-19(2)35-25(29-24)12-11-22-7-6-17-36-22/h3-12,17-18,27H,13-16H2,1-2H3,(H,32,33).

What are the key properties of 2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-(2-thiophen-2-ylethenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-(2-thiophen-2-ylethenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 504.61 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-(2-thiophen-2-ylethenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 91410058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).